2-[4-(benzylsulfanyl)-1,2,3,6-tetrahydro-1,3,5-triazin-1-yl]ethan-1-ol

• ChemBase ID: 113344
• Molecular Formular: C12H17N3OS
• Molecular Mass: 251.34788
• Monoisotopic Mass: 251.10923318
• SMILES: N1=C(NCN(C1)CCO)SCc1ccccc1
• Canonical SMILES: OCCN1CNC(=NC1)SCc1ccccc1
• InChI: InChI=1S/C12H17N3OS/c16-7-6-15-9-13-12(14-10-15)17-8-11-4-2-1-3-5-11/h1-5,16H,6-10H2,(H,13,14)
• InChIKey: CYXBIMKIAYKHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzylsulfanyl)-1,2,3,6-tetrahydro-1,3,5-triazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(benzylsulfanyl)-3,6-dihydro-2H-1,3,5-triazin-1-yl]ethanol
• Synonyms: 2-[4-(Benzylthio)-3,6-dihydro-1,3,5-triazin-1(2H)-yl]ethanol hydrochloride

Database IDs

• MDL Number: MFCD01088558
• PubChem SID: 162098372
• PubChem CID: 741680

CALCULATED PROPERTIES

• Acid pKa: 15.587601
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0294402
• LogD (pH = 7.4): 1.8769144
• Log P: 1.9126606
• Molar Refractivity: 70.8589 cm^3
• Polarizability: 27.742052 Å^3
• Polar Surface Area: 47.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.688

Product Information

• Purity: 95+%
• Salt Data: HCl